[Pw_forum] GIPAW fails for large system

[Emine Kucukbenli]

Dear Paweł
I think there is no reason why your calculations for large systems  
shouldnt work, else than the obvious memory problem. Please monitor  
the memory usage and adjust the resources accordingly.

Note that in GIPAW, many arrays with size (# of planewaves, # of  
bands) and (#band, #band) are allocated. This easily increases the  
memory required compared to a correspoinding pw.x calculation.
But yes i think it is a good idea to print some estimate of the memory  
required at the beginning of the run, similar to pw.x

emine kucukbenli, phd student, sissa, italy

ps: I think your "conv_thr = 1.d-6 " is a bit too loose to get good  
enough wavefunctions for GIPAW.

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